7-hydroxy-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one

• ChemBase ID: 217582
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H22N2O5/c1-12-14-3-2-13(22)10-16(14)25-18(24)15(12)11-17(23)20-6-4-19(5-7-20)8-9-21/h2-3,10,21-22H,4-9,11H2,1H3
• InChIKey: SAQULCARAQHNOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-4-methylchromen-2-one

Database IDs

• PubChem SID: 164273492
• PubChem CID: 16407581

CALCULATED PROPERTIES

• Acid pKa: 7.824029
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3318267
• LogD (pH = 7.4): -0.17824657
• Log P: -0.22995712
• Molar Refractivity: 92.393 cm^3
• Polarizability: 35.541607 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds